
 CHEMBL3597621

 78 81  0  0  0  0  0  0  0  0999 V2000
   -4.1864    6.2050    6.4359 C   0  0  0  0  0
   -2.7949    6.1990    7.0180 C   0  0  0  0  0
   -1.7365    5.5565    6.3268 C   0  0  0  0  0
   -0.4443    5.5493    6.8835 C   0  0  0  0  0
   -0.1922    6.1426    8.1165 C   0  0  0  0  0
   -1.2308    6.7495    8.8134 C   0  0  0  0  0
   -2.5214    6.7744    8.2754 C   0  0  0  0  0
   -3.7467    7.5320    9.2346 Cl  0  0  0  0  0
   -1.9305    4.8799    4.9858 C   0  0  0  0  0
   -1.6418    5.8285    3.8192 C   0  0  0  0  0
   -1.9735    5.1637    2.4856 C   0  0  0  0  0
   -1.7138    6.0972    1.3022 C   0  0  0  0  0
   -2.0616    5.4658    0.0631 O   0  0  0  0  0
   -3.4035    5.3257   -0.1660 C   0  0  0  0  0
   -3.8138    4.0907   -0.6713 C   0  0  0  0  0
   -5.1671    3.8441   -0.9168 C   0  0  0  0  0
   -6.1102    4.8433   -0.6731 C   0  0  0  0  0
   -5.6944    6.0930   -0.2077 C   0  0  0  0  0
   -4.3407    6.3377    0.0386 C   0  0  0  0  0
   -7.4994    4.6036   -0.9066 C   0  0  0  0  0
   -8.6755    4.4451   -1.0999 C   0  0  0  0  0
  -10.0797    4.3576   -1.3416 C   0  0  0  0  0
  -10.7674    3.1226   -1.4127 C   0  0  0  0  0
  -12.1502    3.1056   -1.6563 C   0  0  0  0  0
  -12.8438    4.3265   -1.8213 C   0  0  0  0  0
  -12.1630    5.5398   -1.7457 C   0  0  0  0  0
  -10.7971    5.5517   -1.5093 C   0  0  0  0  0
  -12.5844    1.7463   -1.6713 C   0  0  0  0  0
  -11.4738    0.9528   -1.4332 C   0  0  0  0  0
  -10.3829    1.7921   -1.2748 N   0  0  0  0  0
   -9.0404    1.3324   -0.9443 C   0  0  0  0  0
   -8.8256    1.2694    0.5577 C   0  0  0  0  0
   -7.4481    0.7586    0.8344 C   0  0  0  0  0
   -6.9831   -0.2993    0.4444 O   0  0  0  0  0
   -6.7121    1.6017    1.5786 O   0  0  0  0  0
  -11.4323   -0.5374   -1.3211 C   0  0  0  0  0
  -13.9931    1.2739   -1.8763 C   0  0  0  0  0
  -14.7499    1.1545   -0.5534 C   0  0  0  0  0
  -16.1767    0.6719   -0.7724 C   0  0  0  0  0
  -16.8859    0.5365    0.5426 C   0  0  0  0  0
  -16.8931   -0.4497    1.2595 O   0  0  0  0  0
  -17.5153    1.6664    0.9142 O   0  0  0  0  0
   -4.6484    5.2213    6.5669 H   0  0  0  0  0
   -4.1611    6.4516    5.3698 H   0  0  0  0  0
   -4.8407    6.9523    6.8913 H   0  0  0  0  0
    0.3769    5.0698    6.3532 H   0  0  0  0  0
    0.8099    6.1247    8.5367 H   0  0  0  0  0
   -1.0311    7.2012    9.7819 H   0  0  0  0  0
   -2.9447    4.4708    4.9117 H   0  0  0  0  0
   -1.2682    4.0061    4.9230 H   0  0  0  0  0
   -0.5866    6.1285    3.8332 H   0  0  0  0  0
   -2.2315    6.7475    3.9238 H   0  0  0  0  0
   -3.0228    4.8455    2.4903 H   0  0  0  0  0
   -1.3831    4.2478    2.3578 H   0  0  0  0  0
   -0.6400    6.3120    1.2479 H   0  0  0  0  0
   -2.2081    7.0666    1.4243 H   0  0  0  0  0
   -3.0781    3.3135   -0.8605 H   0  0  0  0  0
   -5.4750    2.8743   -1.2984 H   0  0  0  0  0
   -6.4199    6.8852   -0.0372 H   0  0  0  0  0
   -4.0431    7.3267    0.3704 H   0  0  0  0  0
  -13.9149    4.3244   -2.0035 H   0  0  0  0  0
  -12.7035    6.4738   -1.8719 H   0  0  0  0  0
  -10.2789    6.5070   -1.4543 H   0  0  0  0  0
   -8.3136    1.9775   -1.4415 H   0  0  0  0  0
   -8.8831    0.3563   -1.4126 H   0  0  0  0  0
   -9.5426    0.5991    1.0452 H   0  0  0  0  0
   -8.9559    2.2568    1.0146 H   0  0  0  0  0
   -5.8442    1.1572    1.6769 H   0  0  0  0  0
  -10.4268   -0.9568   -1.2773 H   0  0  0  0  0
  -11.9301   -0.9922   -2.1843 H   0  0  0  0  0
  -11.9620   -0.8553   -0.4172 H   0  0  0  0  0
  -13.9869    0.3048   -2.3898 H   0  0  0  0  0
  -14.5198    1.9663   -2.5444 H   0  0  0  0  0
  -14.7622    2.1242   -0.0388 H   0  0  0  0  0
  -14.2257    0.4621    0.1183 H   0  0  0  0  0
  -16.1938   -0.3052   -1.2683 H   0  0  0  0  0
  -16.7373    1.3602   -1.4152 H   0  0  0  0  0
  -17.8995    1.4482    1.7893 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  5  2  0  0  0
  4 46  1  0  0  0
  5  6  1  0  0  0
  5 47  1  0  0  0
  6  7  2  0  0  0
  6 48  1  0  0  0
  7  8  1  0  0  0
  9 10  1  0  0  0
  9 49  1  0  0  0
  9 50  1  0  0  0
 10 11  1  0  0  0
 10 51  1  0  0  0
 10 52  1  0  0  0
 11 12  1  0  0  0
 11 53  1  0  0  0
 11 54  1  0  0  0
 12 13  1  0  0  0
 12 55  1  0  0  0
 12 56  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 57  1  0  0  0
 16 17  2  0  0  0
 16 58  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 59  1  0  0  0
 19 60  1  0  0  0
 20 21  3  0  0  0
 21 22  1  0  0  0
 22 27  1  0  0  0
 22 23  2  0  0  0
 23 30  1  0  0  0
 23 24  1  0  0  0
 24 28  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 61  1  0  0  0
 26 27  2  0  0  0
 26 62  1  0  0  0
 27 63  1  0  0  0
 28 29  2  0  0  0
 28 37  1  0  0  0
 29 30  1  0  0  0
 29 36  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 64  1  0  0  0
 31 65  1  0  0  0
 32 33  1  0  0  0
 32 66  1  0  0  0
 32 67  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 68  1  0  0  0
 36 69  1  0  0  0
 36 70  1  0  0  0
 36 71  1  0  0  0
 37 38  1  0  0  0
 37 72  1  0  0  0
 37 73  1  0  0  0
 38 39  1  0  0  0
 38 74  1  0  0  0
 38 75  1  0  0  0
 39 40  1  0  0  0
 39 76  1  0  0  0
 39 77  1  0  0  0
 40 42  1  0  0  0
 40 41  2  0  0  0
 42 78  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3597621

>  <PubChem CID>
122183756

>  <Formula>
C35H36ClNO5

>  <Molecular Weight>
586.125000

>  <IUPAC Name>
4-[1-(2-carboxyethyl)-7-[2-[4-[4-(3-chloro-2-methylphenyl)butoxy]phenyl]ethynyl]-2-methylindol-3-yl]butanoic acid

>  <XlogP>
7.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C=CC=C1Cl)CCCCOC2=CC=C(C=C2)C#CC3=C4C(=CC=C3)C(=C(N4CCC(=O)O)C)CCCC(=O)O

>  <Isomeric SMILES>
CC1=C(C=CC=C1Cl)CCCCOC2=CC=C(C=C2)C#CC3=C4C(=CC=C3)C(=C(N4CCC(=O)O)C)CCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C35H36ClNO5/c1-24-27(9-6-13-32(24)36)8-3-4-23-42-29-19-16-26(17-20-29)15-18-28-10-5-12-31-30(11-7-14-33(38)39)25(2)37(35(28)31)22-21-34(40)41/h5-6,9-10,12-13,16-17,19-20H,3-4,7-8,11,14,21-23H2,1-2H3,(H,38,39)(H,40,41)

>  <InChI Key>
FXHVWKSLLGLWNF-UHFFFAOYSA-N

